Gamess
Description
GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.
License
Licence is free, but every research group have to register at http://www.msg.chem.iastate.edu/gamess/License_Agreement.html After resending us the answer to your registration, you will be allowed to use the module.
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of gamess and load default version of gamess as
module avail gamess/ # list available modules module load gamess # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail gamess
and choose explicit version you want to use.
Run script rungms with parameter name of input to run module. For parallel calculation, rungms requires additional arguments (version, number of main processes, number of cpus per node). Also, TMPDIR should be set inside $SCRATCHDIR preferably. The module sets implicitly variable SCR to $SCRATCHDIR, so if you want to use a different value, set it in the script of the task (and create the directory, if it doesn't exist yet) before running rungms.
Example
Copy input file for gamess "pokus.inp" (example file) into /home/poli29 (example of your home directory). Then just run "rungms" with one parameter – name of input. May you have problem with not having your own subdirectory in skirit frontend in /scratch as you have in the normal nodes. So in this case you have to set enviroment variable SCR in shell to an existing directory (gamess leave file *.dat (PUNCH) into it).
$ module add gamess-dec2014
$ cd $SCRATCHDIR
$ export TMPDIR=$SCRATCHDIR/tmp;mkdir $TMPDIR
$ cp /afs/ics.muni.cz/software/gamess/dec2014/tests/exam01.inp .
$ rungms exam01.inp >exam01.log 2>exam01.err
# parallel mode
# rungms exam01.inp 00 $((PBS_NCPUS/2)) $PBS_NCPUS || { echo >&2 "Calculation ended up erroneously (with a code $?) !!"; exit 3; }
$ tail -20 exam01.log
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
440000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 19 10:09:25 2009
DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.140008 + 0.024001 = 0.164009
1: 0.000000 + 0.004000 = 0.004000
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Mon Jan 19 10:09:28 CET 2009
Files used on the master node skirit.ics.muni.cz were:
-rw-r--r-- 1 salvet users 1136 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F05
-rw-r--r-- 1 salvet users 180020 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F08
-rw-r--r-- 1 salvet users 1308928 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.F10
-rw-r--r-- 1 salvet users 14141 Jan 19 10:09 /scratch/salvet/job_12345.arien.ics.muni.cz/exam01.dat
0.0u 0.0s 0:05.56 1.2% 0+0k 0+0io 0pf+0w
Documentation
Online version: http://www.msg.chem.iastate.edu/gamess/documentation.html